logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06627836

 MMsINC code: MMs03829500
Type: Ionized
Formula: C15H20N3O+
SMILES:   o1cccc1C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C15H19N3O/c1-12-4-5-13(17-11-12)15(14-3-2-10-19-14)18-8-6-16-7-9-18/h2-5,10-11,15-16H,6-9H2,1H3/p+1/t15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=64.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -1.72244  SlogP: 0.65602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15696  Sterimol/B1: 3.32616  Sterimol/B2: 4.07227  Sterimol/B3: 4.14939
  Sterimol/B4: 7.75111  Sterimol/L: 13.3243 
 
 Surface and Volume Properties
  Accessible surface: 505.654  Positive charged surface: 371.362  Negative charged surface: 134.292  Volume: 269.75
  Hydrophobic surface: 457.414  Hydrophilic surface: 48.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03829499
PUBCHEM-ZINC06627836